5-nitroquinoline-8-carboxylic acid

• ChemBase ID: 274030
• Molecular Formular: C10H6N2O4
• Molecular Mass: 218.16564
• Monoisotopic Mass: 218.03275668
• SMILES: [N+](=O)(c1c2c(c(C(=O)O)cc1)nccc2)[O-]
• Canonical SMILES: OC(=O)c1ccc(c2c1nccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O4/c13-10(14)7-3-4-8(12(15)16)6-2-1-5-11-9(6)7/h1-5H,(H,13,14)
• InChIKey: HXHZCOASPJWXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitroquinoline-8-carboxylic acid
• IUPAC Traditional name: 5-nitroquinoline-8-carboxylic acid
• Synonyms: 5-nitroquinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD01435910
• PubChem SID: 164329940
• PubChem CID: 15405331

CALCULATED PROPERTIES

• Acid pKa: 2.765821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.018887
• LogD (pH = 7.4): -1.7741587
• Log P: 1.7284676
• Molar Refractivity: 54.5602 cm^3
• Polarizability: 21.178427 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%